LAMMPS.Pt111.d

Description:

This example contains the structure from the OptBench saddle search example.

The ARTn input artn.in specifies to read the initial push from a file called ini_push.xyz:

push_mode = 'file'
push_guess = 'ini_push.xyz'

By this option, one can impose a specific vector as initial push to ARTn. Note that the vector is read and used as-is, without any scaling applied. Thus the vector in the file needs to be written in units of ARTn, which is Bohr radius.

Launch command:

Launch the same way as your favourite LAMMPS calculation:

./lmp -in lammps.in

Expected results:

By visualizing the LAMMPS dump file in config.dmp you should see the whole process of finding the saddle poin. The ARTn output should report an energy barrier of 0.986 eV. See the files in reference.d directory for expected results. Read more about pARTn output files here.